Stable isotope standard for analytical research and method development.
- Module Type
- Stable Isotope Standards
- Category
- Metabolites
- CAS
- 1186-52-3
- Unlabeled CAS
- 64-19-7
- PubChem CID
- 2723903
- Molecular Formula
- C2D4O2
- Molecular Weight
- 64.08
AI Isotope Property & Application AnalysisShowHide
Isotope Summary
- Labels
- D4
- Labeled atoms
- 4
- Isotope positions
- Confirmed in structure
- Calculation reliability
- Medium, some information should be confirmed
Mass & MS Parameters
- Unlabeled exact mass
- 60.021129 Da
- Labeled exact mass
- 64.046236 Da
- Exact mass shift
- 4.025107 Da
- Nominal mass shift
- 4
| Ion | m/z | Status |
|---|---|---|
| [M+H]+ | 65.053513 | Theoretical |
| [M+Na]+ | 87.035454 | Theoretical |
| [M+NH4]+ | 82.080059 | Theoretical |
| [M-H]- | 63.03896 | Theoretical |
Label Stability
- Overall
- High risk
- Calculation reliability
- Medium, some information should be confirmed
- Exchangeable labels such as O-D, N-D, or S-D may be unstable under protic, acidic, or basic conditions.
Internal Standard Suitability
- Rating
- Low
- Chromatographic similarity
- Possible isotope effect
- Natural isotope overlap
- Low
- Exact mass separation is 4.025107 Da; MS channel separation should be verified in the final method.
- The unlabeled parent mass was derived from the isotope structure because a curated parent structure was not matched.
- Overall suitability: Low.
Recommended Applications
LC-MS/MS Quantitative Internal Standard is classified as Possible based on isotope mapping, mass separation, and label-stability rules.
Isotope Dilution Mass Spectrometry is classified as Possible based on isotope mapping, mass separation, and label-stability rules.
GC-MS Internal Standard is classified as Possible based on isotope mapping, mass separation, and label-stability rules.
Bioanalytical Method Development is classified as Recommended based on isotope mapping, mass separation, and label-stability rules.
AI Interpretation
This analysis is based on isotope-aware structure data. The compound contains D4, with an exact mass shift of 4.025107 Da. Label stability is assessed as High risk, and internal-standard suitability is Low. These results support analytical method development and require experimental validation.
AI-assisted analytical guidance is intended for method-development support. Actual isotope stability, chromatographic behavior, fragmentation and MRM transitions should be experimentally validated.